2-(cyclohex-3-en-1-yl)-1-[2-(1H-imidazol-2-yl)ethyl]-1H-imidazole

• ChemBase ID: 478410
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(n(ccn1)CCc1ncc[nH]1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nccn1CCc1ncc[nH]1
• InChI: InChI=1S/C14H18N4/c1-2-4-12(5-3-1)14-17-9-11-18(14)10-6-13-15-7-8-16-13/h1-2,7-9,11-12H,3-6,10H2,(H,15,16)
• InChIKey: ZCWVYWCTTFSXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-3-en-1-yl)-1-[2-(1H-imidazol-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(cyclohex-3-en-1-yl)-1-[2-(1H-imidazol-2-yl)ethyl]imidazole
• Synonyms: 2-cyclohex-3-en-1-yl-1-[2-(1H-imidazol-2-yl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0762042
• LogD (pH = 7.4): 1.5333896
• Log P: 1.8692794
• Molar Refractivity: 72.2628 cm^3
• Polarizability: 27.074762 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.34
• LOG S: -2.11
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4